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Information card for entry 7223724
Preview
| Coordinates | 7223724.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(4-Morpholinyl)-1H,3H-naphtho[1,8-cd]pyran-1-one, A |
|---|---|
| Formula | C16 H15 N O3 |
| Calculated formula | C16 H15 N O3 |
| SMILES | C1(=O)c2cccc3cccc(c23)C(N2CCOCC2)O1 |
| Title of publication | Two modes of peri-interaction between an aldehyde group and a carboxylate anion in naphthalaldehydate salts |
| Authors of publication | Saritemur, Gizem; Nomen Miralles, Laura; Husson, Deborah; Pitak, Mateusz B.; Coles, Simon J.; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 6 |
| Pages of publication | 948 |
| a | 8.6 ± 0.0004 Å |
| b | 8.6685 ± 0.0004 Å |
| c | 9.647 ± 0.0006 Å |
| α | 101.959 ± 0.007° |
| β | 106.112 ± 0.008° |
| γ | 105.087 ± 0.007° |
| Cell volume | 636.12 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223724.cif |
| 175958 | 2016-02-05 | cif/ Updating files of 7223717, 7223718, 7223719, 7223720, 7223721, 7223722, 7223723, 7223724 Original log message: Adding full bibliography for 7223717--7223724.cif. |
7223724.cif |
| 173490 | 2016-01-05 | cif/ Adding structures of 7223717, 7223718, 7223719, 7223720, 7223721, 7223722, 7223723, 7223724 via cif-deposit CGI script. |
7223724.cif |
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Users of the data should acknowledge the original authors of the
structural data.